(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone

C21H23Cl2N3O2 — CID 24771575

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
SMILESO=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c22-17-9-8-16(14-18(17)23)28-20-7-2-6-19(24-20)21(27)26-11-3-10-25(12-13-26)15-4-1-5-15/h2,6-9,14-15H,1,3-5,10-13H2
InChIKeyBKTPKBQWTMYGGR-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.88
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone (PubChem CID 24771575) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
PubChem CID24771575
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
SMILESO=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c22-17-9-8-16(14-18(17)23)28-20-7-2-6-19(24-20)21(27)26-11-3-10-25(12-13-26)15-4-1-5-15/h2,6-9,14-15H,1,3-5,10-13H2
InChIKeyBKTPKBQWTMYGGR-UHFFFAOYSA-N
XLogP4.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone (CID 24771575) is (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone is O=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The InChIKey is BKTPKBQWTMYGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-17-9-8-16(14-18(17)23)28-20-7-2-6-19(24-20)21(27)26-11-3-10-25(12-13-26)15-4-1-5-15/h2,6-9,14-15H,1,3-5,10-13H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone has a molecular weight of 420.34 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 24771575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).